4-((1H-1,2,4-triazol-3-ylimino)methyl)benzoic acid

ID: ALA4785369

PubChem CID: 9601167

Max Phase: Preclinical

Molecular Formula: C10H8N4O2

Molecular Weight: 216.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(/C=N/c2nc[nH]n2)cc1

Standard InChI:  InChI=1S/C10H8N4O2/c15-9(16)8-3-1-7(2-4-8)5-11-10-12-6-13-14-10/h1-6H,(H,15,16)(H,12,13,14)/b11-5+

Standard InChI Key:  BNGRKYOXBJIQTM-VZUCSPMQSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   38.1190   -5.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1179   -6.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8322   -6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5483   -6.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5455   -5.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8304   -5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8276   -4.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5404   -3.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1122   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8320   -7.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5460   -8.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5458   -8.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8816   -9.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1363  -10.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9608  -10.1311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2157   -9.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7  9  2  0
  6  7  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4785369

   4-[(1H-1,2,4-triazol-3-ylimino)methyl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 216.20

Molecular Weight (Monoisotopic): 216.0647

AlogP: 1.25

#Rotatable Bonds: 3

Polar Surface Area: 91.23

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.97

CX Basic pKa: ┄

CX LogP: 1.80

CX LogD: -1.38

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -1.10

References

1. Myers SH,Ortega JA,Cavalli A.  (2020)  Synthetic Lethality through the Lens of Medicinal Chemistry.,  63  (23.0): [PMID:33135887] [10.1021/acs.jmedchem.0c00766]

Source

Source(1):

• Scientific Literature